(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate

C18H18N2O6S — CID 55539936

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCC(C)c1noc(COC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)n1
InChIInChI=1S/C18H18N2O6S/c1-12(2)17-19-16(26-20-17)10-24-18(21)15-9-8-13(25-15)11-27(22,23)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
InChIKeyKYWWWYHFNJHXOR-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.12
Rot. Bonds7

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55539936) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55539936
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCC(C)c1noc(COC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)n1
InChIInChI=1S/C18H18N2O6S/c1-12(2)17-19-16(26-20-17)10-24-18(21)15-9-8-13(25-15)11-27(22,23)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
InChIKeyKYWWWYHFNJHXOR-UHFFFAOYSA-N
XLogP3.12
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55392134
[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 51728783
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 46528666
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate
CID 60518876
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
CID 55539427
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 30591489
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate
CID 46528753
5-(benzenesulfonylmethyl)-N-methyl-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 32906703
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 30591293
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 55941958
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46528826
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30591354

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55539936) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate is CC(C)c1noc(COC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is KYWWWYHFNJHXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-12(2)17-19-16(26-20-17)10-24-18(21)15-9-8-13(25-15)11-27(22,23)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55539936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).